HEADER    NEUROTOXIN                              03-MAY-90   1SH1              
TITLE     SOLUTION STRUCTURE OF NEUROTOXIN I FROM THE SEA ANEMONE STICHODACTYLA 
TITLE    2 HELIANTHUS. A NUCLEAR MAGNETIC RESONANCE, DISTANCE GEOMETRY AND      
TITLE    3 RESTRAINED MOLECULAR DYNAMICS STUDY                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NEUROTOXIN I;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: STICHODACTYLA HELIANTHUS;                       
SOURCE   3 ORGANISM_TAXID: 6123                                                 
KEYWDS    NEUROTOXIN                                                            
EXPDTA    SOLUTION NMR                                                          
AUTHOR    R.H.FOGH,R.S.NORTON                                                   
REVDAT   6   26-AUG-20 1SH1    1       TITLE  REMARK SSBOND                     
REVDAT   5   29-NOV-17 1SH1    1       REMARK HELIX                             
REVDAT   4   24-FEB-09 1SH1    1       VERSN                                    
REVDAT   3   01-APR-03 1SH1    1       JRNL                                     
REVDAT   2   15-OCT-94 1SH1    1       COMPND EXPDTA                            
REVDAT   1   15-OCT-91 1SH1    0                                                
JRNL        AUTH   R.H.FOGH,W.R.KEM,R.S.NORTON                                  
JRNL        TITL   SOLUTION STRUCTURE OF NEUROTOXIN I FROM THE SEA ANEMONE      
JRNL        TITL 2 STICHODACTYLA HELIANTHUS. A NUCLEAR MAGNETIC RESONANCE,      
JRNL        TITL 3 DISTANCE GEOMETRY, AND RESTRAINED MOLECULAR DYNAMICS STUDY.  
JRNL        REF    J.BIOL.CHEM.                  V. 265 13016 1990              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   1973932                                                      
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   R.H.FOGH,B.C.MABBUTT,W.R.KEM,R.S.NORTON                      
REMARK   1  TITL   SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SECONDARY STRUCTURE 
REMARK   1  TITL 2 IN THE SEA ANEMONE POLYPEPTIDE STICHODACTYLA HELIANTHUS      
REMARK   1  TITL 3 NEUROTOXIN I                                                 
REMARK   1  REF    BIOCHEMISTRY                  V.  28  1826 1989              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DISMAN, DISGEO, GROMOS-87                            
REMARK   3   AUTHORS     : BRAUN,GO (DISMAN), HAVEL,WUTHRICH (DISGEO), VAN      
REMARK   3                 GUNSTEREN,BERENDSEN (GROMOS-87)                      
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1SH1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000176368.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : NULL                               
REMARK 210  PH                             : NULL                               
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL                               
REMARK 210  SPECTROMETER MODEL             : NULL                               
REMARK 210  SPECTROMETER MANUFACTURER      : NULL                               
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    TYR A  36   CB  -  CG  -  CD2 ANGL. DEV. =  -4.0 DEGREES          
REMARK 500    TYR A  37   CB  -  CG  -  CD2 ANGL. DEV. =  -3.7 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    THR A  14      -83.13   -125.30                                   
REMARK 500    SER A  25     -167.62   -122.05                                   
REMARK 500    TYR A  37      -76.05   -121.05                                   
REMARK 500    ILE A  39      -75.38     -7.01                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    TYR A  37         0.08    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2SH1   RELATED DB: PDB                                   
DBREF  1SH1 A    1    48  UNP    P19651   TXA1_STOHE       1     48             
SEQRES   1 A   48  ALA ALA CYS LYS CYS ASP ASP GLU GLY PRO ASP ILE ARG          
SEQRES   2 A   48  THR ALA PRO LEU THR GLY THR VAL ASP LEU GLY SER CYS          
SEQRES   3 A   48  ASN ALA GLY TRP GLU LYS CYS ALA SER TYR TYR THR ILE          
SEQRES   4 A   48  ILE ALA ASP CYS CYS ARG LYS LYS LYS                          
SHEET    1 S1A 4 ALA A   1  CYS A   3  0                                        
SHEET    2 S1A 4 GLY A  19  GLY A  24 -1  O  GLY A  19   N  CYS A   3           
SHEET    3 S1A 4 ILE A  40  LYS A  47 -1  O  CYS A  44   N  THR A  20           
SHEET    4 S1A 4 GLY A  29  CYS A  33 -1  N  CYS A  33   O  CYS A  43           
SHEET    1 S1B 4 ALA A   1  CYS A   3  0                                        
SHEET    2 S1B 4 GLY A  19  GLY A  24 -1  O  GLY A  19   N  CYS A   3           
SHEET    3 S1B 4 ILE A  40  LYS A  47 -1  O  CYS A  44   N  THR A  20           
SHEET    4 S1B 4 ALA A  34  ALA A  34 -1  N  ALA A  34   O  CYS A  43           
SSBOND   1 CYS A    3    CYS A   43                          1555   1555  2.05  
SSBOND   2 CYS A    5    CYS A   33                          1555   1555  2.05  
SSBOND   3 CYS A   26    CYS A   44                          1555   1555  2.04  
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
ATOM      1  N   ALA A   1       2.634  -1.560   1.244  1.00  0.00           N  
ATOM      2  CA  ALA A   1       1.977  -0.915   0.096  1.00  0.00           C  
ATOM      3  C   ALA A   1       2.930  -0.420  -0.995  1.00  0.00           C  
ATOM      4  O   ALA A   1       3.985   0.145  -0.714  1.00  0.00           O  
ATOM      5  CB  ALA A   1       1.106   0.235   0.600  1.00  0.00           C  
ATOM      6  H1  ALA A   1       3.181  -2.334   0.931  1.00  0.00           H  
ATOM      7  H2  ALA A   1       3.227  -0.920   1.713  1.00  0.00           H  
ATOM      8  H3  ALA A   1       1.933  -1.900   1.877  1.00  0.00           H  
ATOM      9  N   ALA A   2       2.489  -0.623  -2.229  1.00  0.00           N  
ATOM     10  CA  ALA A   2       3.254  -0.268  -3.442  1.00  0.00           C  
ATOM     11  C   ALA A   2       3.226   1.224  -3.750  1.00  0.00           C  
ATOM     12  O   ALA A   2       2.183   1.839  -3.971  1.00  0.00           O  
ATOM     13  CB  ALA A   2       2.746  -1.082  -4.641  1.00  0.00           C  
ATOM     14  H   ALA A   2       1.582  -1.007  -2.408  1.00  0.00           H  
ATOM     15  N   CYS A   3       4.443   1.763  -3.798  1.00  0.00           N  
ATOM     16  CA  CYS A   3       4.765   3.177  -4.045  1.00  0.00           C  
ATOM     17  C   CYS A   3       5.571   3.343  -5.339  1.00  0.00           C  
ATOM     18  O   CYS A   3       6.419   2.531  -5.700  1.00  0.00           O  
ATOM     19  CB  CYS A   3       5.554   3.703  -2.846  1.00  0.00           C  
ATOM     20  SG  CYS A   3       6.013   5.467  -2.939  1.00  0.00           S  
ATOM     21  H   CYS A   3       5.245   1.187  -3.628  1.00  0.00           H  
ATOM     22  N   LYS A   4       5.298   4.476  -5.981  1.00  0.00           N  
ATOM     23  CA  LYS A   4       5.963   4.881  -7.234  1.00  0.00           C  
ATOM     24  C   LYS A   4       7.256   5.637  -6.930  1.00  0.00           C  
ATOM     25  O   LYS A   4       7.335   6.440  -6.003  1.00  0.00           O  
ATOM     26  CB  LYS A   4       4.952   5.711  -8.023  1.00  0.00           C  
ATOM     27  CG  LYS A   4       5.388   6.015  -9.459  1.00  0.00           C  
ATOM     28  CD  LYS A   4       4.250   6.545 -10.331  1.00  0.00           C  
ATOM     29  CE  LYS A   4       3.639   7.867  -9.864  1.00  0.00           C  
ATOM     30  NZ  LYS A   4       4.622   8.954  -9.919  1.00  0.00           N  
ATOM     31  H   LYS A   4       4.641   5.129  -5.620  1.00  0.00           H  
ATOM     32  HZ1 LYS A   4       4.987   9.044 -10.846  1.00  0.00           H  
ATOM     33  HZ2 LYS A   4       4.174   9.809  -9.635  1.00  0.00           H  
ATOM     34  HZ3 LYS A   4       5.369   8.754  -9.286  1.00  0.00           H  
ATOM     35  N   CYS A   5       8.273   5.340  -7.747  1.00  0.00           N  
ATOM     36  CA  CYS A   5       9.648   5.788  -7.505  1.00  0.00           C  
ATOM     37  C   CYS A   5      10.135   6.988  -8.332  1.00  0.00           C  
ATOM     38  O   CYS A   5      10.223   6.928  -9.562  1.00  0.00           O  
ATOM     39  CB  CYS A   5      10.598   4.616  -7.739  1.00  0.00           C  
ATOM     40  SG  CYS A   5      10.428   3.314  -6.460  1.00  0.00           S  
ATOM     41  H   CYS A   5       8.151   4.726  -8.523  1.00  0.00           H  
ATOM     42  N   ASP A   6      10.675   7.945  -7.581  1.00  0.00           N  
ATOM     43  CA  ASP A   6      11.441   9.075  -8.128  1.00  0.00           C  
ATOM     44  C   ASP A   6      12.836   8.587  -8.523  1.00  0.00           C  
ATOM     45  O   ASP A   6      13.291   8.799  -9.639  1.00  0.00           O  
ATOM     46  CB  ASP A   6      11.587  10.197  -7.098  1.00  0.00           C  
ATOM     47  CG  ASP A   6      10.280  10.724  -6.511  1.00  0.00           C  
ATOM     48  OD1 ASP A   6       9.294  10.834  -7.256  1.00  0.00           O  
ATOM     49  OD2 ASP A   6      10.301  10.984  -5.279  1.00  0.00           O  
ATOM     50  H   ASP A   6      10.619   7.897  -6.582  1.00  0.00           H  
ATOM     51  N   ASP A   7      13.465   7.864  -7.596  1.00  0.00           N  
ATOM     52  CA  ASP A   7      14.761   7.194  -7.803  1.00  0.00           C  
ATOM     53  C   ASP A   7      14.514   5.868  -8.516  1.00  0.00           C  
ATOM     54  O   ASP A   7      14.488   4.783  -7.934  1.00  0.00           O  
ATOM     55  CB  ASP A   7      15.454   6.988  -6.451  1.00  0.00           C  
ATOM     56  CG  ASP A   7      15.691   8.283  -5.679  1.00  0.00           C  
ATOM     57  OD1 ASP A   7      14.764   8.681  -4.941  1.00  0.00           O  
ATOM     58  OD2 ASP A   7      16.759   8.892  -5.898  1.00  0.00           O  
ATOM     59  H   ASP A   7      13.081   7.744  -6.689  1.00  0.00           H  
ATOM     60  N   GLU A   8      14.171   6.026  -9.796  1.00  0.00           N  
ATOM     61  CA  GLU A   8      13.813   4.921 -10.708  1.00  0.00           C  
ATOM     62  C   GLU A   8      15.071   4.193 -11.196  1.00  0.00           C  
ATOM     63  O   GLU A   8      15.576   4.396 -12.291  1.00  0.00           O  
ATOM     64  CB  GLU A   8      12.976   5.495 -11.848  1.00  0.00           C  
ATOM     65  CG  GLU A   8      12.037   4.443 -12.462  1.00  0.00           C  
ATOM     66  CD  GLU A   8      10.843   4.148 -11.561  1.00  0.00           C  
ATOM     67  OE1 GLU A   8       9.839   4.873 -11.692  1.00  0.00           O  
ATOM     68  OE2 GLU A   8      10.925   3.163 -10.799  1.00  0.00           O  
ATOM     69  H   GLU A   8      14.017   6.948 -10.160  1.00  0.00           H  
ATOM     70  N   GLY A   9      15.620   3.439 -10.239  1.00  0.00           N  
ATOM     71  CA  GLY A   9      16.807   2.588 -10.409  1.00  0.00           C  
ATOM     72  C   GLY A   9      16.651   1.526 -11.488  1.00  0.00           C  
ATOM     73  O   GLY A   9      15.525   1.070 -11.699  1.00  0.00           O  
ATOM     74  H   GLY A   9      15.274   3.519  -9.310  1.00  0.00           H  
ATOM     75  N   PRO A  10      17.737   1.008 -12.046  1.00  0.00           N  
ATOM     76  CA  PRO A  10      17.710   0.016 -13.134  1.00  0.00           C  
ATOM     77  C   PRO A  10      16.977  -1.291 -12.869  1.00  0.00           C  
ATOM     78  O   PRO A  10      16.577  -1.976 -13.807  1.00  0.00           O  
ATOM     79  CB  PRO A  10      19.184  -0.291 -13.448  1.00  0.00           C  
ATOM     80  CG  PRO A  10      19.913   0.980 -13.003  1.00  0.00           C  
ATOM     81  CD  PRO A  10      19.133   1.395 -11.755  1.00  0.00           C  
ATOM     82  N   ASP A  11      16.642  -1.563 -11.603  1.00  0.00           N  
ATOM     83  CA  ASP A  11      16.118  -2.870 -11.177  1.00  0.00           C  
ATOM     84  C   ASP A  11      14.589  -2.990 -11.277  1.00  0.00           C  
ATOM     85  O   ASP A  11      13.917  -3.481 -10.365  1.00  0.00           O  
ATOM     86  CB  ASP A  11      16.631  -3.168  -9.766  1.00  0.00           C  
ATOM     87  CG  ASP A  11      18.152  -3.289  -9.718  1.00  0.00           C  
ATOM     88  OD1 ASP A  11      18.804  -2.236  -9.546  1.00  0.00           O  
ATOM     89  OD2 ASP A  11      18.640  -4.434  -9.855  1.00  0.00           O  
ATOM     90  H   ASP A  11      16.553  -0.839 -10.928  1.00  0.00           H  
ATOM     91  N   ILE A  12      14.064  -2.634 -12.447  1.00  0.00           N  
ATOM     92  CA  ILE A  12      12.625  -2.651 -12.726  1.00  0.00           C  
ATOM     93  C   ILE A  12      12.166  -4.092 -12.950  1.00  0.00           C  
ATOM     94  O   ILE A  12      12.426  -4.702 -13.984  1.00  0.00           O  
ATOM     95  CB  ILE A  12      12.226  -1.754 -13.901  1.00  0.00           C  
ATOM     96  CG1 ILE A  12      12.696  -0.302 -13.727  1.00  0.00           C  
ATOM     97  CG2 ILE A  12      10.707  -1.713 -14.100  1.00  0.00           C  
ATOM     98  CD1 ILE A  12      13.969  -0.017 -14.527  1.00  0.00           C  
ATOM     99  H   ILE A  12      14.657  -2.403 -13.222  1.00  0.00           H  
ATOM    100  N   ARG A  13      11.793  -4.674 -11.817  1.00  0.00           N  
ATOM    101  CA  ARG A  13      11.171  -6.009 -11.742  1.00  0.00           C  
ATOM    102  C   ARG A  13       9.725  -6.024 -12.251  1.00  0.00           C  
ATOM    103  O   ARG A  13       9.234  -7.054 -12.712  1.00  0.00           O  
ATOM    104  CB  ARG A  13      11.186  -6.500 -10.286  1.00  0.00           C  
ATOM    105  CG  ARG A  13      12.542  -6.517  -9.588  1.00  0.00           C  
ATOM    106  CD  ARG A  13      13.582  -7.475 -10.169  1.00  0.00           C  
ATOM    107  NE  ARG A  13      14.245  -6.911 -11.361  1.00  0.00           N  
ATOM    108  CZ  ARG A  13      15.534  -6.572 -11.461  1.00  0.00           C  
ATOM    109  NH1 ARG A  13      16.398  -6.705 -10.446  1.00  0.00           N  
ATOM    110  NH2 ARG A  13      15.997  -6.090 -12.624  1.00  0.00           N  
ATOM    111  H   ARG A  13      12.176  -4.348 -10.952  1.00  0.00           H  
ATOM    112  HE  ARG A  13      13.659  -6.809 -12.164  1.00  0.00           H  
ATOM    113 HH11 ARG A  13      16.076  -7.104  -9.592  1.00  0.00           H  
ATOM    114 HH12 ARG A  13      17.347  -6.437 -10.559  1.00  0.00           H  
ATOM    115 HH21 ARG A  13      15.381  -5.997 -13.407  1.00  0.00           H  
ATOM    116 HH22 ARG A  13      16.956  -5.843 -12.706  1.00  0.00           H  
ATOM    117  N   THR A  14       9.046  -4.900 -12.035  1.00  0.00           N  
ATOM    118  CA  THR A  14       7.606  -4.748 -12.293  1.00  0.00           C  
ATOM    119  C   THR A  14       7.264  -3.573 -13.215  1.00  0.00           C  
ATOM    120  O   THR A  14       7.062  -3.734 -14.408  1.00  0.00           O  
ATOM    121  CB  THR A  14       6.897  -4.613 -10.946  1.00  0.00           C  
ATOM    122  OG1 THR A  14       7.637  -3.675 -10.164  1.00  0.00           O  
ATOM    123  CG2 THR A  14       6.732  -5.950 -10.228  1.00  0.00           C  
ATOM    124  H   THR A  14       9.448  -4.152 -11.507  1.00  0.00           H  
ATOM    125  HG1 THR A  14       7.060  -3.314  -9.434  1.00  0.00           H  
ATOM    126  N   ALA A  15       7.183  -2.388 -12.616  1.00  0.00           N  
ATOM    127  CA  ALA A  15       6.758  -1.106 -13.198  1.00  0.00           C  
ATOM    128  C   ALA A  15       7.476   0.033 -12.475  1.00  0.00           C  
ATOM    129  O   ALA A  15       8.413  -0.247 -11.721  1.00  0.00           O  
ATOM    130  CB  ALA A  15       5.246  -1.038 -12.987  1.00  0.00           C  
ATOM    131  H   ALA A  15       7.457  -2.334 -11.654  1.00  0.00           H  
ATOM    132  N   PRO A  16       7.139   1.303 -12.687  1.00  0.00           N  
ATOM    133  CA  PRO A  16       7.486   2.367 -11.736  1.00  0.00           C  
ATOM    134  C   PRO A  16       7.009   2.112 -10.301  1.00  0.00           C  
ATOM    135  O   PRO A  16       7.590   2.639  -9.353  1.00  0.00           O  
ATOM    136  CB  PRO A  16       6.871   3.628 -12.339  1.00  0.00           C  
ATOM    137  CG  PRO A  16       7.092   3.392 -13.830  1.00  0.00           C  
ATOM    138  CD  PRO A  16       6.823   1.891 -13.994  1.00  0.00           C  
ATOM    139  N   LEU A  17       5.893   1.394 -10.173  1.00  0.00           N  
ATOM    140  CA  LEU A  17       5.429   0.841  -8.890  1.00  0.00           C  
ATOM    141  C   LEU A  17       6.284  -0.347  -8.445  1.00  0.00           C  
ATOM    142  O   LEU A  17       6.175  -1.454  -8.954  1.00  0.00           O  
ATOM    143  CB  LEU A  17       3.952   0.462  -8.992  1.00  0.00           C  
ATOM    144  CG  LEU A  17       3.054   1.706  -9.037  1.00  0.00           C  
ATOM    145  CD1 LEU A  17       1.720   1.373  -9.708  1.00  0.00           C  
ATOM    146  CD2 LEU A  17       2.842   2.273  -7.634  1.00  0.00           C  
ATOM    147  H   LEU A  17       5.269   1.256 -10.938  1.00  0.00           H  
ATOM    148  N   THR A  18       7.337   0.054  -7.745  1.00  0.00           N  
ATOM    149  CA  THR A  18       8.350  -0.844  -7.176  1.00  0.00           C  
ATOM    150  C   THR A  18       8.610  -0.654  -5.683  1.00  0.00           C  
ATOM    151  O   THR A  18       8.832  -1.639  -4.970  1.00  0.00           O  
ATOM    152  CB  THR A  18       9.693  -0.659  -7.887  1.00  0.00           C  
ATOM    153  OG1 THR A  18       9.994   0.743  -7.954  1.00  0.00           O  
ATOM    154  CG2 THR A  18       9.736  -1.338  -9.262  1.00  0.00           C  
ATOM    155  H   THR A  18       7.611   1.016  -7.766  1.00  0.00           H  
ATOM    156  HG1 THR A  18      10.508   0.943  -8.789  1.00  0.00           H  
ATOM    157  N   GLY A  19       8.629   0.602  -5.243  1.00  0.00           N  
ATOM    158  CA  GLY A  19       8.898   0.973  -3.848  1.00  0.00           C  
ATOM    159  C   GLY A  19       7.796   0.488  -2.899  1.00  0.00           C  
ATOM    160  O   GLY A  19       6.660   0.224  -3.298  1.00  0.00           O  
ATOM    161  H   GLY A  19       8.357   1.365  -5.828  1.00  0.00           H  
ATOM    162  N   THR A  20       8.200   0.270  -1.648  1.00  0.00           N  
ATOM    163  CA  THR A  20       7.285  -0.054  -0.546  1.00  0.00           C  
ATOM    164  C   THR A  20       7.322   1.098   0.464  1.00  0.00           C  
ATOM    165  O   THR A  20       8.326   1.783   0.655  1.00  0.00           O  
ATOM    166  CB  THR A  20       7.679  -1.338   0.176  1.00  0.00           C  
ATOM    167  OG1 THR A  20       8.032  -2.348  -0.780  1.00  0.00           O  
ATOM    168  CG2 THR A  20       6.548  -1.882   1.055  1.00  0.00           C  
ATOM    169  H   THR A  20       9.168   0.275  -1.412  1.00  0.00           H  
ATOM    170  HG1 THR A  20       7.516  -2.194  -1.632  1.00  0.00           H  
ATOM    171  N   VAL A  21       6.117   1.376   0.969  1.00  0.00           N  
ATOM    172  CA  VAL A  21       5.864   2.335   2.045  1.00  0.00           C  
ATOM    173  C   VAL A  21       6.390   1.758   3.354  1.00  0.00           C  
ATOM    174  O   VAL A  21       5.833   0.820   3.923  1.00  0.00           O  
ATOM    175  CB  VAL A  21       4.371   2.665   2.109  1.00  0.00           C  
ATOM    176  CG1 VAL A  21       4.078   3.755   3.146  1.00  0.00           C  
ATOM    177  CG2 VAL A  21       3.826   3.152   0.770  1.00  0.00           C  
ATOM    178  H   VAL A  21       5.302   0.953   0.570  1.00  0.00           H  
ATOM    179  N   ASP A  22       7.544   2.293   3.755  1.00  0.00           N  
ATOM    180  CA  ASP A  22       8.269   1.947   4.986  1.00  0.00           C  
ATOM    181  C   ASP A  22       8.025   3.017   6.054  1.00  0.00           C  
ATOM    182  O   ASP A  22       8.019   4.210   5.773  1.00  0.00           O  
ATOM    183  CB  ASP A  22       9.771   1.850   4.694  1.00  0.00           C  
ATOM    184  CG  ASP A  22      10.135   0.639   3.827  1.00  0.00           C  
ATOM    185  OD1 ASP A  22      10.111   0.799   2.588  1.00  0.00           O  
ATOM    186  OD2 ASP A  22      10.458  -0.404   4.420  1.00  0.00           O  
ATOM    187  H   ASP A  22       7.932   3.059   3.253  1.00  0.00           H  
ATOM    188  N   LEU A  23       7.761   2.526   7.268  1.00  0.00           N  
ATOM    189  CA  LEU A  23       7.409   3.384   8.413  1.00  0.00           C  
ATOM    190  C   LEU A  23       8.621   4.047   9.076  1.00  0.00           C  
ATOM    191  O   LEU A  23       9.573   3.390   9.486  1.00  0.00           O  
ATOM    192  CB  LEU A  23       6.578   2.600   9.432  1.00  0.00           C  
ATOM    193  CG  LEU A  23       5.173   2.325   8.911  1.00  0.00           C  
ATOM    194  CD1 LEU A  23       4.495   1.254   9.769  1.00  0.00           C  
ATOM    195  CD2 LEU A  23       4.325   3.600   8.867  1.00  0.00           C  
ATOM    196  H   LEU A  23       7.817   1.545   7.460  1.00  0.00           H  
ATOM    197  N   GLY A  24       8.461   5.355   9.235  1.00  0.00           N  
ATOM    198  CA  GLY A  24       9.472   6.287   9.759  1.00  0.00           C  
ATOM    199  C   GLY A  24      10.627   6.453   8.767  1.00  0.00           C  
ATOM    200  O   GLY A  24      10.567   7.270   7.843  1.00  0.00           O  
ATOM    201  H   GLY A  24       7.589   5.791   9.024  1.00  0.00           H  
ATOM    202  N   SER A  25      11.483   5.438   8.824  1.00  0.00           N  
ATOM    203  CA  SER A  25      12.738   5.353   8.061  1.00  0.00           C  
ATOM    204  C   SER A  25      12.752   4.100   7.190  1.00  0.00           C  
ATOM    205  O   SER A  25      11.747   3.394   7.059  1.00  0.00           O  
ATOM    206  CB  SER A  25      13.892   5.392   9.058  1.00  0.00           C  
ATOM    207  OG  SER A  25      15.145   5.556   8.386  1.00  0.00           O  
ATOM    208  H   SER A  25      11.187   4.563   9.215  1.00  0.00           H  
ATOM    209  HG  SER A  25      15.608   6.366   8.746  1.00  0.00           H  
ATOM    210  N   CYS A  26      13.927   3.782   6.655  1.00  0.00           N  
ATOM    211  CA  CYS A  26      14.190   2.651   5.767  1.00  0.00           C  
ATOM    212  C   CYS A  26      15.143   1.632   6.395  1.00  0.00           C  
ATOM    213  O   CYS A  26      16.056   1.972   7.153  1.00  0.00           O  
ATOM    214  CB  CYS A  26      14.784   3.165   4.455  1.00  0.00           C  
ATOM    215  SG  CYS A  26      13.573   4.194   3.546  1.00  0.00           S  
ATOM    216  H   CYS A  26      14.732   4.284   6.974  1.00  0.00           H  
ATOM    217  N   ASN A  27      14.994   0.405   5.914  1.00  0.00           N  
ATOM    218  CA  ASN A  27      15.678  -0.775   6.448  1.00  0.00           C  
ATOM    219  C   ASN A  27      16.955  -1.080   5.663  1.00  0.00           C  
ATOM    220  O   ASN A  27      17.208  -0.540   4.589  1.00  0.00           O  
ATOM    221  CB  ASN A  27      14.646  -1.912   6.383  1.00  0.00           C  
ATOM    222  CG  ASN A  27      15.071  -3.214   7.055  1.00  0.00           C  
ATOM    223  OD1 ASN A  27      15.936  -3.276   7.930  1.00  0.00           O  
ATOM    224  ND2 ASN A  27      14.451  -4.315   6.642  1.00  0.00           N  
ATOM    225  H   ASN A  27      14.460   0.248   5.069  1.00  0.00           H  
ATOM    226 HD21 ASN A  27      13.704  -4.275   5.978  1.00  0.00           H  
ATOM    227 HD22 ASN A  27      14.734  -5.167   7.077  1.00  0.00           H  
ATOM    228  N   ALA A  28      17.788  -1.950   6.221  1.00  0.00           N  
ATOM    229  CA  ALA A  28      19.025  -2.446   5.594  1.00  0.00           C  
ATOM    230  C   ALA A  28      18.737  -3.107   4.247  1.00  0.00           C  
ATOM    231  O   ALA A  28      17.873  -3.982   4.145  1.00  0.00           O  
ATOM    232  CB  ALA A  28      19.716  -3.429   6.541  1.00  0.00           C  
ATOM    233  H   ALA A  28      17.555  -2.388   7.096  1.00  0.00           H  
ATOM    234  N   GLY A  29      19.350  -2.545   3.215  1.00  0.00           N  
ATOM    235  CA  GLY A  29      19.150  -2.935   1.811  1.00  0.00           C  
ATOM    236  C   GLY A  29      17.960  -2.267   1.119  1.00  0.00           C  
ATOM    237  O   GLY A  29      17.669  -2.550  -0.045  1.00  0.00           O  
ATOM    238  H   GLY A  29      20.024  -1.822   3.355  1.00  0.00           H  
ATOM    239  N   TRP A  30      17.320  -1.337   1.823  1.00  0.00           N  
ATOM    240  CA  TRP A  30      16.178  -0.551   1.333  1.00  0.00           C  
ATOM    241  C   TRP A  30      16.579   0.913   1.177  1.00  0.00           C  
ATOM    242  O   TRP A  30      16.708   1.676   2.134  1.00  0.00           O  
ATOM    243  CB  TRP A  30      15.003  -0.686   2.305  1.00  0.00           C  
ATOM    244  CG  TRP A  30      14.382  -2.081   2.340  1.00  0.00           C  
ATOM    245  CD1 TRP A  30      14.885  -3.162   2.944  1.00  0.00           C  
ATOM    246  CD2 TRP A  30      13.127  -2.435   1.859  1.00  0.00           C  
ATOM    247  NE1 TRP A  30      14.022  -4.168   2.871  1.00  0.00           N  
ATOM    248  CE2 TRP A  30      12.923  -3.760   2.227  1.00  0.00           C  
ATOM    249  CE3 TRP A  30      12.177  -1.755   1.099  1.00  0.00           C  
ATOM    250  CZ2 TRP A  30      11.760  -4.435   1.865  1.00  0.00           C  
ATOM    251  CZ3 TRP A  30      11.023  -2.430   0.727  1.00  0.00           C  
ATOM    252  CH2 TRP A  30      10.820  -3.755   1.105  1.00  0.00           C  
ATOM    253  H   TRP A  30      17.503  -1.194   2.795  1.00  0.00           H  
ATOM    254  HE1 TRP A  30      14.196  -5.099   3.184  1.00  0.00           H  
ATOM    255  N   GLU A  31      16.794   1.275  -0.089  1.00  0.00           N  
ATOM    256  CA  GLU A  31      17.258   2.611  -0.495  1.00  0.00           C  
ATOM    257  C   GLU A  31      16.095   3.468  -0.985  1.00  0.00           C  
ATOM    258  O   GLU A  31      15.122   2.986  -1.565  1.00  0.00           O  
ATOM    259  CB  GLU A  31      18.345   2.467  -1.570  1.00  0.00           C  
ATOM    260  CG  GLU A  31      19.058   3.784  -1.845  1.00  0.00           C  
ATOM    261  CD  GLU A  31      20.235   3.640  -2.819  1.00  0.00           C  
ATOM    262  OE1 GLU A  31      19.953   3.488  -4.022  1.00  0.00           O  
ATOM    263  OE2 GLU A  31      21.382   3.653  -2.313  1.00  0.00           O  
ATOM    264  H   GLU A  31      16.553   0.649  -0.835  1.00  0.00           H  
ATOM    265  N   LYS A  32      16.205   4.756  -0.684  1.00  0.00           N  
ATOM    266  CA  LYS A  32      15.180   5.771  -0.952  1.00  0.00           C  
ATOM    267  C   LYS A  32      14.787   5.941  -2.423  1.00  0.00           C  
ATOM    268  O   LYS A  32      15.590   6.303  -3.285  1.00  0.00           O  
ATOM    269  CB  LYS A  32      15.587   7.109  -0.319  1.00  0.00           C  
ATOM    270  CG  LYS A  32      15.629   6.957   1.210  1.00  0.00           C  
ATOM    271  CD  LYS A  32      15.966   8.274   1.923  1.00  0.00           C  
ATOM    272  CE  LYS A  32      16.058   8.062   3.432  1.00  0.00           C  
ATOM    273  NZ  LYS A  32      14.768   7.609   3.981  1.00  0.00           N  
ATOM    274  H   LYS A  32      16.999   5.107  -0.177  1.00  0.00           H  
ATOM    275  HZ1 LYS A  32      14.065   8.286   3.772  1.00  0.00           H  
ATOM    276  HZ2 LYS A  32      14.506   6.731   3.572  1.00  0.00           H  
ATOM    277  HZ3 LYS A  32      14.833   7.511   4.970  1.00  0.00           H  
ATOM    278  N   CYS A  33      13.510   5.634  -2.633  1.00  0.00           N  
ATOM    279  CA  CYS A  33      12.797   5.760  -3.906  1.00  0.00           C  
ATOM    280  C   CYS A  33      12.069   7.105  -4.000  1.00  0.00           C  
ATOM    281  O   CYS A  33      12.041   7.724  -5.065  1.00  0.00           O  
ATOM    282  CB  CYS A  33      11.765   4.634  -4.032  1.00  0.00           C  
ATOM    283  SG  CYS A  33      12.181   3.528  -5.428  1.00  0.00           S  
ATOM    284  H   CYS A  33      12.968   5.254  -1.889  1.00  0.00           H  
ATOM    285  N   ALA A  34      11.271   7.362  -2.962  1.00  0.00           N  
ATOM    286  CA  ALA A  34      10.661   8.665  -2.665  1.00  0.00           C  
ATOM    287  C   ALA A  34      10.920   8.915  -1.182  1.00  0.00           C  
ATOM    288  O   ALA A  34      10.369   8.264  -0.300  1.00  0.00           O  
ATOM    289  CB  ALA A  34       9.162   8.658  -2.984  1.00  0.00           C  
ATOM    290  H   ALA A  34      11.072   6.655  -2.289  1.00  0.00           H  
ATOM    291  N   SER A  35      11.974   9.711  -0.969  1.00  0.00           N  
ATOM    292  CA  SER A  35      12.574  10.004   0.337  1.00  0.00           C  
ATOM    293  C   SER A  35      11.565  10.308   1.453  1.00  0.00           C  
ATOM    294  O   SER A  35      11.741   9.880   2.591  1.00  0.00           O  
ATOM    295  CB  SER A  35      13.537  11.192   0.192  1.00  0.00           C  
ATOM    296  OG  SER A  35      12.854  12.243  -0.483  1.00  0.00           O  
ATOM    297  H   SER A  35      12.365  10.239  -1.723  1.00  0.00           H  
ATOM    298  HG  SER A  35      13.418  13.066  -0.463  1.00  0.00           H  
ATOM    299  N   TYR A  36      10.562  11.105   1.094  1.00  0.00           N  
ATOM    300  CA  TYR A  36       9.365  11.370   1.899  1.00  0.00           C  
ATOM    301  C   TYR A  36       8.122  11.089   1.049  1.00  0.00           C  
ATOM    302  O   TYR A  36       8.128  11.319  -0.159  1.00  0.00           O  
ATOM    303  CB  TYR A  36       9.403  12.827   2.371  1.00  0.00           C  
ATOM    304  CG  TYR A  36       8.195  13.232   3.237  1.00  0.00           C  
ATOM    305  CD1 TYR A  36       7.893  12.530   4.390  1.00  0.00           C  
ATOM    306  CD2 TYR A  36       7.440  14.320   2.802  1.00  0.00           C  
ATOM    307  CE1 TYR A  36       6.786  12.907   5.136  1.00  0.00           C  
ATOM    308  CE2 TYR A  36       6.333  14.707   3.548  1.00  0.00           C  
ATOM    309  CZ  TYR A  36       6.031  13.996   4.711  1.00  0.00           C  
ATOM    310  OH  TYR A  36       4.994  14.402   5.488  1.00  0.00           O  
ATOM    311  H   TYR A  36      10.604  11.592   0.228  1.00  0.00           H  
ATOM    312  HH  TYR A  36       5.062  13.936   6.365  1.00  0.00           H  
ATOM    313  N   TYR A  37       7.132  10.467   1.688  1.00  0.00           N  
ATOM    314  CA  TYR A  37       5.848  10.174   1.048  1.00  0.00           C  
ATOM    315  C   TYR A  37       4.689  10.830   1.807  1.00  0.00           C  
ATOM    316  O   TYR A  37       4.165  11.860   1.382  1.00  0.00           O  
ATOM    317  CB  TYR A  37       5.699   8.654   0.925  1.00  0.00           C  
ATOM    318  CG  TYR A  37       4.527   8.193   0.045  1.00  0.00           C  
ATOM    319  CD1 TYR A  37       4.331   8.772  -1.212  1.00  0.00           C  
ATOM    320  CD2 TYR A  37       3.832   7.065   0.451  1.00  0.00           C  
ATOM    321  CE1 TYR A  37       3.430   8.183  -2.092  1.00  0.00           C  
ATOM    322  CE2 TYR A  37       2.921   6.476  -0.419  1.00  0.00           C  
ATOM    323  CZ  TYR A  37       2.745   7.045  -1.685  1.00  0.00           C  
ATOM    324  OH  TYR A  37       1.934   6.417  -2.575  1.00  0.00           O  
ATOM    325  H   TYR A  37       7.249  10.110   2.616  1.00  0.00           H  
ATOM    326  HH  TYR A  37       1.805   6.992  -3.381  1.00  0.00           H  
ATOM    327  N   THR A  38       4.326  10.238   2.940  1.00  0.00           N  
ATOM    328  CA  THR A  38       3.258  10.714   3.838  1.00  0.00           C  
ATOM    329  C   THR A  38       3.828  10.886   5.252  1.00  0.00           C  
ATOM    330  O   THR A  38       4.850  10.281   5.574  1.00  0.00           O  
ATOM    331  CB  THR A  38       2.094   9.726   3.883  1.00  0.00           C  
ATOM    332  OG1 THR A  38       2.590   8.436   4.265  1.00  0.00           O  
ATOM    333  CG2 THR A  38       1.312   9.681   2.568  1.00  0.00           C  
ATOM    334  H   THR A  38       4.800   9.429   3.276  1.00  0.00           H  
ATOM    335  HG1 THR A  38       1.886   7.753   4.086  1.00  0.00           H  
ATOM    336  N   ILE A  39       3.168  11.716   6.045  1.00  0.00           N  
ATOM    337  CA  ILE A  39       3.528  12.037   7.440  1.00  0.00           C  
ATOM    338  C   ILE A  39       4.659  11.259   8.111  1.00  0.00           C  
ATOM    339  O   ILE A  39       5.775  11.786   8.191  1.00  0.00           O  
ATOM    340  CB  ILE A  39       2.321  12.201   8.354  1.00  0.00           C  
ATOM    341  CG1 ILE A  39       1.329  11.035   8.289  1.00  0.00           C  
ATOM    342  CG2 ILE A  39       1.664  13.559   8.081  1.00  0.00           C  
ATOM    343  CD1 ILE A  39       0.472  10.909   9.543  1.00  0.00           C  
ATOM    344  H   ILE A  39       2.416  12.274   5.695  1.00  0.00           H  
ATOM    345  N   ILE A  40       4.415  10.014   8.509  1.00  0.00           N  
ATOM    346  CA  ILE A  40       5.437   9.146   9.118  1.00  0.00           C  
ATOM    347  C   ILE A  40       5.800   7.905   8.320  1.00  0.00           C  
ATOM    348  O   ILE A  40       6.094   6.832   8.853  1.00  0.00           O  
ATOM    349  CB  ILE A  40       5.130   8.842  10.584  1.00  0.00           C  
ATOM    350  CG1 ILE A  40       3.670   8.480  10.902  1.00  0.00           C  
ATOM    351  CG2 ILE A  40       5.617   9.988  11.476  1.00  0.00           C  
ATOM    352  CD1 ILE A  40       3.242   7.101  10.409  1.00  0.00           C  
ATOM    353  H   ILE A  40       3.498   9.608   8.440  1.00  0.00           H  
ATOM    354  N   ALA A  41       5.836   8.075   7.002  1.00  0.00           N  
ATOM    355  CA  ALA A  41       6.129   7.025   6.015  1.00  0.00           C  
ATOM    356  C   ALA A  41       6.873   7.550   4.783  1.00  0.00           C  
ATOM    357  O   ALA A  41       6.510   8.533   4.149  1.00  0.00           O  
ATOM    358  CB  ALA A  41       4.826   6.340   5.592  1.00  0.00           C  
ATOM    359  H   ALA A  41       5.633   8.967   6.588  1.00  0.00           H  
ATOM    360  N   ASP A  42       7.910   6.790   4.443  1.00  0.00           N  
ATOM    361  CA  ASP A  42       8.796   7.025   3.291  1.00  0.00           C  
ATOM    362  C   ASP A  42       8.809   5.823   2.341  1.00  0.00           C  
ATOM    363  O   ASP A  42       8.524   4.697   2.750  1.00  0.00           O  
ATOM    364  CB  ASP A  42      10.211   7.381   3.762  1.00  0.00           C  
ATOM    365  CG  ASP A  42      10.952   6.378   4.638  1.00  0.00           C  
ATOM    366  OD1 ASP A  42      10.549   5.195   4.676  1.00  0.00           O  
ATOM    367  OD2 ASP A  42      12.016   6.781   5.158  1.00  0.00           O  
ATOM    368  H   ASP A  42       8.083   5.927   4.927  1.00  0.00           H  
ATOM    369  N   CYS A  43       9.145   6.065   1.085  1.00  0.00           N  
ATOM    370  CA  CYS A  43       9.208   5.004   0.066  1.00  0.00           C  
ATOM    371  C   CYS A  43      10.643   4.535  -0.189  1.00  0.00           C  
ATOM    372  O   CYS A  43      11.501   5.255  -0.688  1.00  0.00           O  
ATOM    373  CB  CYS A  43       8.574   5.400  -1.264  1.00  0.00           C  
ATOM    374  SG  CYS A  43       6.800   5.797  -1.081  1.00  0.00           S  
ATOM    375  H   CYS A  43       9.441   6.970   0.764  1.00  0.00           H  
ATOM    376  N   CYS A  44      10.819   3.253   0.152  1.00  0.00           N  
ATOM    377  CA  CYS A  44      12.075   2.523  -0.037  1.00  0.00           C  
ATOM    378  C   CYS A  44      11.939   1.259  -0.888  1.00  0.00           C  
ATOM    379  O   CYS A  44      10.903   0.603  -0.969  1.00  0.00           O  
ATOM    380  CB  CYS A  44      12.759   2.247   1.305  1.00  0.00           C  
ATOM    381  SG  CYS A  44      13.918   3.612   1.623  1.00  0.00           S  
ATOM    382  H   CYS A  44      10.071   2.716   0.523  1.00  0.00           H  
ATOM    383  N   ARG A  45      12.994   1.123  -1.683  1.00  0.00           N  
ATOM    384  CA  ARG A  45      13.217   0.072  -2.680  1.00  0.00           C  
ATOM    385  C   ARG A  45      14.291  -0.905  -2.171  1.00  0.00           C  
ATOM    386  O   ARG A  45      15.406  -0.510  -1.842  1.00  0.00           O  
ATOM    387  CB  ARG A  45      13.580   0.805  -3.972  1.00  0.00           C  
ATOM    388  CG  ARG A  45      14.640   0.189  -4.881  1.00  0.00           C  
ATOM    389  CD  ARG A  45      14.416   0.600  -6.339  1.00  0.00           C  
ATOM    390  NE  ARG A  45      13.395  -0.272  -6.932  1.00  0.00           N  
ATOM    391  CZ  ARG A  45      13.606  -1.517  -7.381  1.00  0.00           C  
ATOM    392  NH1 ARG A  45      14.769  -2.151  -7.239  1.00  0.00           N  
ATOM    393  NH2 ARG A  45      12.654  -2.138  -8.081  1.00  0.00           N  
ATOM    394  H   ARG A  45      13.740   1.797  -1.633  1.00  0.00           H  
ATOM    395  HE  ARG A  45      12.452   0.061  -6.865  1.00  0.00           H  
ATOM    396 HH11 ARG A  45      15.513  -1.710  -6.731  1.00  0.00           H  
ATOM    397 HH12 ARG A  45      14.878  -3.077  -7.596  1.00  0.00           H  
ATOM    398 HH21 ARG A  45      11.772  -1.702  -8.273  1.00  0.00           H  
ATOM    399 HH22 ARG A  45      12.842  -3.054  -8.438  1.00  0.00           H  
ATOM    400  N   LYS A  46      13.838  -2.149  -2.034  1.00  0.00           N  
ATOM    401  CA  LYS A  46      14.754  -3.266  -1.738  1.00  0.00           C  
ATOM    402  C   LYS A  46      15.534  -3.590  -3.016  1.00  0.00           C  
ATOM    403  O   LYS A  46      15.013  -4.176  -3.964  1.00  0.00           O  
ATOM    404  CB  LYS A  46      13.989  -4.485  -1.222  1.00  0.00           C  
ATOM    405  CG  LYS A  46      14.982  -5.493  -0.625  1.00  0.00           C  
ATOM    406  CD  LYS A  46      14.277  -6.742  -0.089  1.00  0.00           C  
ATOM    407  CE  LYS A  46      15.300  -7.760   0.419  1.00  0.00           C  
ATOM    408  NZ  LYS A  46      16.010  -7.254   1.597  1.00  0.00           N  
ATOM    409  H   LYS A  46      12.880  -2.385  -2.142  1.00  0.00           H  
ATOM    410  HZ1 LYS A  46      16.375  -6.340   1.407  1.00  0.00           H  
ATOM    411  HZ2 LYS A  46      15.395  -7.235   2.384  1.00  0.00           H  
ATOM    412  HZ3 LYS A  46      16.783  -7.861   1.797  1.00  0.00           H  
ATOM    413  N   LYS A  47      16.730  -3.012  -3.054  1.00  0.00           N  
ATOM    414  CA  LYS A  47      17.648  -3.177  -4.190  1.00  0.00           C  
ATOM    415  C   LYS A  47      18.890  -3.952  -3.739  1.00  0.00           C  
ATOM    416  O   LYS A  47      19.383  -3.808  -2.625  1.00  0.00           O  
ATOM    417  CB  LYS A  47      17.983  -1.819  -4.827  1.00  0.00           C  
ATOM    418  CG  LYS A  47      18.912  -0.899  -4.044  1.00  0.00           C  
ATOM    419  CD  LYS A  47      20.376  -1.187  -4.398  1.00  0.00           C  
ATOM    420  CE  LYS A  47      21.346  -0.649  -3.348  1.00  0.00           C  
ATOM    421  NZ  LYS A  47      21.437   0.813  -3.435  1.00  0.00           N  
ATOM    422  H   LYS A  47      17.102  -2.546  -2.248  1.00  0.00           H  
ATOM    423  HZ1 LYS A  47      20.515   1.197  -3.448  1.00  0.00           H  
ATOM    424  HZ2 LYS A  47      21.940   1.170  -2.649  1.00  0.00           H  
ATOM    425  HZ3 LYS A  47      21.911   1.063  -4.281  1.00  0.00           H  
ATOM    426  N   LYS A  48      19.262  -4.903  -4.595  1.00  0.00           N  
ATOM    427  CA  LYS A  48      20.506  -5.666  -4.453  1.00  0.00           C  
ATOM    428  C   LYS A  48      21.696  -4.982  -5.141  1.00  0.00           C  
ATOM    429  O   LYS A  48      22.803  -5.039  -4.555  1.00  0.00           O  
ATOM    430  CB  LYS A  48      20.299  -7.083  -4.996  1.00  0.00           C  
ATOM    431  CG  LYS A  48      19.729  -8.075  -3.978  1.00  0.00           C  
ATOM    432  CD  LYS A  48      18.413  -7.719  -3.302  1.00  0.00           C  
ATOM    433  CE  LYS A  48      17.218  -7.619  -4.259  1.00  0.00           C  
ATOM    434  NZ  LYS A  48      16.079  -7.063  -3.511  1.00  0.00           N  
ATOM    435  OXT LYS A  48      21.478  -4.395  -6.217  1.00  0.00           O  
ATOM    436  H   LYS A  48      18.618  -5.241  -5.291  1.00  0.00           H  
ATOM    437  HZ1 LYS A  48      16.391  -6.305  -2.933  1.00  0.00           H  
ATOM    438  HZ2 LYS A  48      15.391  -6.712  -4.152  1.00  0.00           H  
ATOM    439  HZ3 LYS A  48      15.661  -7.770  -2.949  1.00  0.00           H  
TER     440      LYS A  48                                                      
CONECT   20  374                                                                
CONECT   40  283                                                                
CONECT  215  381                                                                
CONECT  283   40                                                                
CONECT  374   20                                                                
CONECT  381  215                                                                
MASTER      132    0    0    0    8    0    0    6  355    1    6    4          
END